N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine

C37H45AlN8O2 — CID 139238236

IUPACN-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1O[Al](C)Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/2C18H22N4O.CH3.Al/c2*1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22;;/h2*6-11,23H,4-5,12H2,1-3H3;1H3;/q;;;+2/p-2
InChIKeyHQFBOFJCEPBGEV-UHFFFAOYSA-L
MW660.80 g/mol
LogP7.03
Rot. Bonds14

About N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine

N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine (PubChem CID 139238236) has the molecular formula C37H45AlN8O2 and a molecular weight of 660.80 g/mol. Its IUPAC name is N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine
PubChem CID139238236
Molecular FormulaC37H45AlN8O2
Molecular Weight660.80 g/mol
Exact Mass660.35
IUPAC NameN-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1O[Al](C)Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/2C18H22N4O.CH3.Al/c2*1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22;;/h2*6-11,23H,4-5,12H2,1-3H3;1H3;/q;;;+2/p-2
InChIKeyHQFBOFJCEPBGEV-UHFFFAOYSA-L
XLogP7.03
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine (CID 139238236) is N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1O[Al](C)Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine?
The InChIKey is HQFBOFJCEPBGEV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H22N4O.CH3.Al/c2*1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22;;/h2*6-11,23H,4-5,12H2,1-3H3;1H3;/q;;;+2/p-2.
What are the key properties of N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine?
N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine has a molecular weight of 660.80 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzotriazol-2-yl)-2-[[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]-methylalumanyl]oxy-5-methylphenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 139238236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).